N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol

C23H37N5O2 — CID 142517818

IUPACN-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol
SMILESCCCCNc1ncc2c(OC3CCN(C)CC3)nccc2n1.OC1CCCCC1
InChIInChI=1S/C17H25N5O.C6H12O/c1-3-4-8-19-17-20-12-14-15(21-17)5-9-18-16(14)23-13-6-10-22(2)11-7-13;7-6-4-2-1-3-5-6/h5,9,12-13H,3-4,6-8,10-11H2,1-2H3,(H,19,20,21);6-7H,1-5H2
InChIKeyLBMQVEVDGBINRM-UHFFFAOYSA-N
MW415.58 g/mol
LogP4.02
Rot. Bonds6

About N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol

N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol (PubChem CID 142517818) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol.

Molecular Properties

Compound NameN-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol
PubChem CID142517818
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC NameN-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol
SMILESCCCCNc1ncc2c(OC3CCN(C)CC3)nccc2n1.OC1CCCCC1
InChIInChI=1S/C17H25N5O.C6H12O/c1-3-4-8-19-17-20-12-14-15(21-17)5-9-18-16(14)23-13-6-10-22(2)11-7-13;7-6-4-2-1-3-5-6/h5,9,12-13H,3-4,6-8,10-11H2,1-2H3,(H,19,20,21);6-7H,1-5H2
InChIKeyLBMQVEVDGBINRM-UHFFFAOYSA-N
XLogP4.02
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol?
The IUPAC name of N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol (CID 142517818) is N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol.
What is the SMILES notation for N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol?
The canonical SMILES for N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol is CCCCNc1ncc2c(OC3CCN(C)CC3)nccc2n1.OC1CCCCC1.
What is the InChIKey of N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol?
The InChIKey is LBMQVEVDGBINRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.C6H12O/c1-3-4-8-19-17-20-12-14-15(21-17)5-9-18-16(14)23-13-6-10-22(2)11-7-13;7-6-4-2-1-3-5-6/h5,9,12-13H,3-4,6-8,10-11H2,1-2H3,(H,19,20,21);6-7H,1-5H2.
What are the key properties of N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol?
N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol has a molecular weight of 415.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(1-methylpiperidin-4-yl)oxypyrido[4,3-d]pyrimidin-2-amine;cyclohexanol is sourced from PubChem (CID 142517818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).